GENERAL INFO

Title: 000178497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Br 2 N 4 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -785.628478238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3391 0.5196 -5.2804 5.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9404 -119.9305 -133.6564 -9.2484 -6.7657 -1.6670

JOB |

Energies

Energy Value Units
SCF Done: -785.628525426 Eh
Zero-point correction 0.246196 Eh
Thermal correction to Energy 0.265904 Eh
Thermal correction to Enthalpy 0.266848 Eh
Thermal correction to Gibbs Free Energy 0.195079 Eh
Sum of electronic and zero-point Energies -785.382329 Eh
Sum of electronic and thermal Energies -785.362621 Eh
Sum of electronic and thermal Enthalpies -785.361677 Eh
Sum of electronic and thermal Free Energies -785.433446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4536 -2.9161 4.4230 5.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8911 -118.6127 -125.6265 1.2563 1.4962 4.7552

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